Molecule

ID:46402

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂ClNO
Molecular Mass
303.82638
Exact Mass
303.13899201
Charge
0
InChI
InChI=1S/C18H21NO.ClH/c1-2-4-17(5-3-1)18-8-6-15(7-9-18)13-20-14-16-10-11-19-12-16;/h1-9,16,19H,10-14H2;1H
InChIKey
VRXFXWCLHDGAJK-UHFFFAOYSA-N
Canonic Smiles
C1NCC(C1)COCc1ccc(cc1)c1ccccc1.Cl
Isomeric Smiles
c1(c2ccccc2)ccc(cc1)COCC1CNCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.042882953
LogD (pH = 7.4)
0.06372904
Log P
3.197595
Molar Refractivity
83.0359
Polarizability
33.937897
Polar Surface Area
21.26
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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